1-{4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 831018
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H19N3O5/c1-16(24)6-7-18(8-12(16)20)14(22)10-2-4-11(5-3-10)19-9-13(21)17-15(19)23/h2-5,12,20,24H,6-9H2,1H3,(H,17,21,23)/t12-,16-/m0/s1
• InChIKey: FJJNUODQHXTHKY-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}phenyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.064476
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3623691
• LogD (pH = 7.4): -1.3714483
• Log P: -1.362252
• 摩尔折射率: 84.0518 cm^3
• 极化性: 32.052208 Å^3
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.8
• LOG S: -1.4
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 2